CAS 61338-13-4

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2 End Use APIs
16 Related Intermediates

Chemistry

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Also known as: 61338-13-4, 1-(3-carboxypyrid-2-yl)-2-phenyl-4-methyl-piperazine, 2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carboxylic acid, 1-(3-carboxy-2-pyridyl)-4-methyl-2-phenylpiperazine, U8bg6txq6l, Mirtazapine carboxylic acid

Molecular Formula

C₁₇H₁₉N₃O₂

Molecular Weight

297.35 g/mol

InChI Key

HCVDLMUVEGPGGH-UHFFFAOYSA-N

FDA UNII

U8BG6TXQ6L

1 2D Structure

CAS 61338-13-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carboxylic acid

2.1.2 InChI

InChI=1S/C17H19N3O2/c1-19-10-11-20(15(12-19)13-6-3-2-4-7-13)16-14(17(21)22)8-5-9-18-16/h2-9,15H,10-12H2,1H3,(H,21,22)

2.1.3 InChI Key

HCVDLMUVEGPGGH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCN(C(C1)C2=CC=CC=C2)C3=C(C=CC=N3)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

U8BG6TXQ6L

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 61338-13-4

2. 1-(3-carboxypyrid-2-yl)-2-phenyl-4-methyl-piperazine

3. 2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carboxylic Acid

4. 1-(3-carboxy-2-pyridyl)-4-methyl-2-phenylpiperazine

5. U8bg6txq6l

6. Mirtazapine Carboxylic Acid

7. 1-(3-carboxypyridyl-2)-2-phenyl-4-methyl Piperazine

8. 3-pyridinecarboxylic Acid, 2-(4-methyl-2-phenyl-1-piperazinyl)-

9. 2-(4-methyl-2-phenyl-1-piperazinyl)-3-pyridinecarboxylic Acid

10. Unii-u8bg6txq6l

11. 1-(3-carboxypyrid-2-yl)-2-phenyl-4-methylpiperazine

12. Schembl1711306

13. Amy5252

14. Dtxsid10431664

15. Mfcd08458719

16. Akos000214602

17. Akos016843670

18. Ds-5207

19. Ac-28316

20. Cs-0061768

21. Ft-0664345

22. I10631

23. 2-(4-methyl-2-phenylpiperazin-1-yl)nicotinicacid

24. 338c134

25. A868736

26. 2-(4-methyl-2-phenylpiperazino)-3-pyridinecarboxylic Acid

27. 2-(4-methyl-2-phenylpiperazin-1-yl) Pyridine-3-carboxylic Acid

28. 1-(3-carboxy-2-pyridyl)-4-methyl-2-phenylpiperazine; 2-(4-methyl-2-phenyl-1-piperazinyl)-3-pyridinecarboxylic Acid

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₉N₃O₂
Molecular Weight	297.35 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	297.147726857 g/mol
Monoisotopic Mass	297.147726857 g/mol
Topological Polar Surface Area	56.7 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	384
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1